dc.creator | Flórez E. | spa |
dc.creator | Merino G. | spa |
dc.creator | Cabellos J.L. | spa |
dc.creator | Ferraro F. | spa |
dc.creator | Restrepo A. | spa |
dc.creator | Hadad C.Z. | spa |
dc.date.accessioned | 2016-10-28T16:44:56Z | |
dc.date.available | 2016-10-28T16:44:56Z | |
dc.date.created | 2016 | |
dc.identifier.issn | 1432881X | |
dc.identifier.uri | http://hdl.handle.net/11407/2871 | |
dc.description.abstract | Stochastic explorations of the configurational spaces for WC n (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16, 42, and 68 well-defined minima for n = 2, 3, 4, 5, respectively, in spin states ranging from singlets to quintuplets. The lowest energy isomers are triplets in all cases, except for n = 2 where there is competition between a quintuplet and a triplet state for the global minimum. The transition from planar to 3D structural preferences occurs between n = 4 and n = 5. For the global minima, the structures may be considered as the result of the interaction between two fragments: a tungsten cation and a covalently bonded anionic carbon chain. We found that spin–orbit (SO) effects reduce energy differences among isomers. Likewise, SO effects diminish as a function of the carbon content in the clusters to the point that for n = 5 they become negligible. | eng |
dc.language.iso | eng | |
dc.publisher | Springer New York LLC | spa |
dc.relation.isversionof | http://link.springer.com/article/10.1007%2Fs00214-016-1979-5 | spa |
dc.source | Scopus | spa |
dc.subject | Carbon content increase | spa |
dc.subject | Nature of W–C bonding | spa |
dc.subject | Potential energy surfaces | spa |
dc.subject | Spin–orbit effects | spa |
dc.subject | Stochastic explorations | spa |
dc.subject | Tungsten–carbon clusters | spa |
dc.title | Structure and bonding in WCn (n = 2–5) clusters | spa |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.contributor.affiliation | Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, Colombia | spa |
dc.contributor.affiliation | Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico | spa |
dc.contributor.affiliation | Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, Transversal 51A 67B 90, Medellín, Colombia | spa |
dc.contributor.affiliation | Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52–21, Medellín, Colombia | spa |
dc.identifier.doi | 10.1007/s00214-016-1979-5 | |
dc.relation.ispartofes | Theoretical Chemistry Accounts | spa |
dc.type.driver | info:eu-repo/semantics/article | |